CID 54717434

Schembl13917410

Structural Information

Molecular Formula
C22H25FN4O4
SMILES
CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)C#CCN(C)C)C
InChI
InChI=1S/C22H25FN4O4/c1-22(2)21-25-17(18(28)20(30)27(21)10-11-31-22)19(29)24-13-15-7-8-16(23)12-14(15)6-5-9-26(3)4/h7-8,12,28H,9-11,13H2,1-4H3,(H,24,29)
InChIKey
WHZFQNQKCPEDQL-UHFFFAOYSA-N
Compound name
N-[[2-[3-(dimethylamino)prop-1-ynyl]-4-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

428.18597 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.19325 202.0
[M+Na]+ 451.17519 211.3
[M-H]- 427.17869 203.2
[M+NH4]+ 446.21979 208.9
[M+K]+ 467.14913 205.6
[M+H-H2O]+ 411.18323 185.2
[M+HCOO]- 473.18417 211.4
[M+CH3COO]- 487.19982 237.3
[M+Na-2H]- 449.16064 201.5
[M]+ 428.18542 197.5
[M]- 428.18652 197.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.